Navigation

HEAS Data Platform · Materials Science Database

Cu3H6Pd

Alexandria ALEX

Alex-ID: agm007182944 · Space group: P-1 (#2)

Basic Information

Formula
Cu3H6Pd
Alex-ID
agm007182944
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.67
ų
Cell a
4.4419
Å
Cell b
4.6171
Å
Cell c
5.0571
Å
α angle
57.38
°
β angle
86.07
°
γ angle
76.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H6Pd
Cu
3.00 · 30.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
0.0835
eV/atom
Corrected total energy
-36.2758
eV
Raw total energy
-36.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_842_spg2

Decomposition

CuH4 H4Pd Cu

Computed at

2025-05-27 01:36:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007182944).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007182944
data_agm007182944
_cell_length_a     4.44192
_cell_length_b     4.61713
_cell_length_c     5.05714
_cell_angle_alpha  57.38421
_cell_angle_beta   86.06997
_cell_angle_gamma  76.33309
_cell_volume       84.66784
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.00579 0.31968 0.34592 1.00000
  Cu2 Cu 0.99421 0.68032 0.65408 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.20664 0.93618 0.68561 1.00000
  H2 H 0.74651 0.71608 0.05407 1.00000
  H3 H 0.79336 0.06382 0.31439 1.00000
  H4 H 0.27287 0.57116 0.27032 1.00000
  H5 H 0.25349 0.28392 0.94593 1.00000
  H6 H 0.72713 0.42884 0.72968 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link